2012
DOI: 10.1002/pssa.201200054
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Hydrogen in C‐rich Si and the diffusion of vacancy–H complexes

Abstract: The sites, gap levels, and migration barriers of interstitial H in Si are predicted. The hydrogenation of C‐rich Si results in the formation of H2*(C) and C2H2, in contrast to FZ‐Si where H2 molecules dominate. The fully saturated vacancy (VH4) also forms. This complex is normally stable up to 650 °C. However, in C‐rich Si, VH4 anneals around 550 °C while the VH3HC complex appears. There, C replaces one of the four Si nearest‐neighbors to the vacancy. This implies that VH4 begins to diffuse at 550 °C, and then… Show more

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Cited by 24 publications
(41 citation statements)
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“…38,39 The perfect crystal is used as the marker: The reference donor and acceptor levels are the top of the valence band and the bottom of the conduction band, respectively. This works well 29,40 for a wide range of defects provided that a 3 Â 3 Â 3 k-point sampling is used and the lattice constant of the supercell is optimized in each charge state.…”
Section: A Methodologymentioning
confidence: 86%
See 1 more Smart Citation
“…38,39 The perfect crystal is used as the marker: The reference donor and acceptor levels are the top of the valence band and the bottom of the conduction band, respectively. This works well 29,40 for a wide range of defects provided that a 3 Â 3 Â 3 k-point sampling is used and the lattice constant of the supercell is optimized in each charge state.…”
Section: A Methodologymentioning
confidence: 86%
“…40,54 No Ni-H bond forms but Ni i is 0.24 eV more stable 55 near H bc þ than far away from it. Indeed, the Si-Si bond relaxes when forming Si-H-Si and this increases the volume available at the adjacent interstitial sites.…”
Section: Interactions Of Ni I With Defectsmentioning
confidence: 99%
“…At present no hydrogen related defects have been identified in Ge using DLTS, however, VH 1 and VH 3 have been predicted to each have a deep level between the valence and conduction bands [20]. IR lines ascribed to VH 2 and VH 4 disappeared after annealing at 400 K and 590 K respectively [21] and as VH 3 diffuses at a lower temperature than VH in silicon [22] it was expected that annealing the sample to 550 K would diffuse VH 3 into the bulk but not diffuse VH 4 back towards the region under the junction which is one possible explanation of why additional ICP treatment failed to reintroduce this defect. The identification of the E 0.31 defect as VH 3 is speculative at this time but the lack of other impurities suggests that hydrogen plays a role in the formation of this defect.…”
Section: Resultsmentioning
confidence: 99%
“…For example, the diffusion of both H + and H − is impeded by the attraction to ionised dopant atoms. In contrast, H 0 can move freely without the influence of electrostatic effects and has a diffusivity orders of magnitude higher than that of H + and H − [110,[112][113][114].…”
Section: Manipulation Of Hydrogen Charge Statesmentioning
confidence: 99%